GENERAL INFO

Title: 000030785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 I 3 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -777.047322827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3537 1.8790 2.7273 3.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0232 -142.6095 -164.3277 2.2228 14.3295 -0.4145

JOB |

Energies

Energy Value Units
SCF Done: -777.047160448 Eh
Zero-point correction 0.196945 Eh
Thermal correction to Energy 0.216737 Eh
Thermal correction to Enthalpy 0.217681 Eh
Thermal correction to Gibbs Free Energy 0.141505 Eh
Sum of electronic and zero-point Energies -776.850216 Eh
Sum of electronic and thermal Energies -776.830424 Eh
Sum of electronic and thermal Enthalpies -776.829480 Eh
Sum of electronic and thermal Free Energies -776.905656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0599 1.6537 2.8918 3.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3315 -141.2653 -166.4483 0.8574 12.2008 1.7975

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